GENERAL INFO

Title: /3y-me4tbuxphos/3y-me4tbuxphos-31-xb/3y-me4tbuxphos-31-xb-opt 3y-me4tbuxphos-31-xb-opt
Browse item: https://iochem-bd.matter.toronto.edu:443/browse/handle/100/3345
Program: Gaussian 16 ES64L-G16RevC.01
Author: Ser, Cher Tian
Formula: C43H61OPPd
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -2216.17218149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3703 4.4156 -2.8974 6.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0377 -304.2046 -295.3068 -2.1565 5.1087 1.3441

JOB |

Energies

Energy Value Units
SCF Done: -2216.17218149 Eh
Zero-point correction 0.907642 Eh
Thermal correction to Energy 0.961234 Eh
Thermal correction to Enthalpy 0.962179 Eh
Thermal correction to Gibbs Free Energy 0.824584 Eh
Sum of electronic and zero-point Energies -2215.264539 Eh
Sum of electronic and thermal Energies -2215.210947 Eh
Sum of electronic and thermal Enthalpies -2215.210003 Eh
Sum of electronic and thermal Free Energies -2215.347598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3703 4.4156 -2.8973 6.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.0377 -304.2046 -295.3067 -2.1565 5.1090 1.3441

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